3-{2-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}oxolan-2-one

• ChemBase ID: 617007
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: n1(c(nc(n1)CC(C)C)CCC1C(=O)OCC1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCC1CCOC1=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)11-16-20-17(8-3-13-9-10-24-18(13)23)22(21-16)15-6-4-14(19)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: IGVKBNQPZCXVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}oxolan-2-one
• IUPAC Traditional name: 3-{2-[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}oxolan-2-one
• Synonyms: 3-{2-[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}dihydrofuran-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9389188
• LogD (pH = 7.4): 3.9389467
• Log P: 3.9389472
• Molar Refractivity: 89.7581 cm^3
• Polarizability: 34.563126 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -4.07
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6